Designs of fullerene-based frameworks for hydrogen storage" (2014). Holland Computing Center-Faculty Publications. Paper 2.Designs of fullerene-based frameworks for hydrogen storage" (2014). Xiao Cheng Zeng Publications. Paper 112. Two types of hybrid metallofullerene framework are theoretically designed, and their structural stabilities are examined using the density functional theory (DFT) co...

Hybrid molecular dynamics (MD) simulations, in which the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10(3)-10(5) molecules, pose a challenge. A corresponding computational approach should guarantee energy conservation, e...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

The discrete Fourier transform (DFT) maps a nite number of discrete time-domain samples to the same number of discrete Fourier-domain samples. Being practical to compute, it is the primary transform applied to real-world sampled data in digital signal processing. The DFT has special relationships with the discrete-time Fourier transform and the continuous-time Fourier transform that let it be u...

In this letter, a unified hardware architecture that can be reconfigured to calculate 2, 3, 4, 5, or 7-point DFTs is presented. The architecture is based on the Winograd Fourier transform algorithm (WFTA) and the complexity is equal to a 7-point DFT in terms of adders/subtracters and multipliers plus only seven multiplexers introduced to enable reconfigurability. The processing element finds po...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms a...

enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. these compoundsare of much attention due to special characteristics and numerous applications. in the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...

Here we give an overview of the extensions of our previous work. We discuss the analytical gradient for structure optimisations [3], the combination with an empirical dispersion correction (DFT-D) [4], and the computation of excitation energies in a time-dependent framework [5]. We present results for several benchmark sets and for some challenging applications. In all cases very accurate resul...